Gaussian 09 GINC-KIMIK2025 CBGUSER 000186421 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.27319999999975 0 1 AuxInfo=1/0/N:23,12,17,24,20,21,22,19,18,15,16,14,7,8,9,13,10,6,11,5,3,4,2,1/E:(5,6)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1,22.1/rA:47SOO1O1NCCCCC3C3CC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s1;s9;s11;s11;s10;s10;s13;s13;s14;s15;s16;s18s19;s17;s20s21;s6;s7;s7;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10485.inp" -scrdir="/scratch/" chk=000186421.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 3 4 5 11 6 8 7 9 7 8 25 26 27 28 29 10 12 30 15 16 13 14 31 32 33 17 18 19 34 20 35 21 36 23 37 38 22 39 22 40 24 41 24 42 43 44 45 46 47 1.4529 1.4543 1.7252 1.7288 1.4628 1.4648 1.4825 1.4965 1.5224 1.5027 1.0958 1.1176 1.1146 1.087 1.0879 1.524 1.5293 1.1291 1.4035 1.4013 1.4006 1.4076 1.1034 1.0979 1.0967 1.5035 1.4131 1.3902 1.1 1.3976 1.0884 1.3974 1.098 1.528 1.1103 1.1143 1.3901 1.0894 1.4039 1.0883 1.3984 1.0883 1.3984 1.0887 1.0912 1.1053 1.096 1.0944 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 3 3 3 4 4 5 1 1 7 2 2 7 7 8 5 5 5 6 6 26 2 2 6 6 28 5 5 5 10 10 12 9 9 15 1 1 13 9 9 9 31 31 32 11 11 17 11 11 19 10 10 20 10 10 21 13 13 13 23 23 37 13 13 22 14 14 22 15 15 24 16 16 24 18 18 19 17 17 17 44 44 45 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 4 5 11 5 11 11 7 9 9 7 25 8 25 25 6 26 27 26 27 27 28 29 28 29 29 10 12 30 12 30 30 15 16 16 13 14 14 31 32 33 32 33 33 17 18 18 19 34 34 20 35 35 21 36 36 23 37 38 37 38 38 22 39 39 22 40 40 24 41 41 24 42 42 19 43 43 44 45 46 45 46 46 21 47 47 117.8335 107.8088 111.7408 107.359 107.6958 103.3529 116.2225 120.8525 114.7963 114.0791 114.1515 120.9897 115.2773 119.8432 108.2776 112.0418 112.1874 108.6317 111.2739 104.3794 114.2534 114.4928 120.774 121.1091 114.2993 108.2718 112.9501 107.8904 112.2263 108.1545 107.1569 118.7748 121.7447 119.4804 124.0168 116.1846 119.7871 112.9412 112.1187 110.7316 107.051 106.1696 107.4819 123.3341 118.9572 117.7087 120.9303 119.5615 119.5079 120.2059 120.2852 119.5082 120.174 119.8069 120.0126 110.8743 110.5205 111.833 109.6176 109.6072 104.1782 120.7979 119.3228 119.8742 119.4092 120.4238 120.1642 120.1379 119.8672 119.9947 120.2344 119.7125 120.053 120.1153 120.1466 119.738 110.9515 110.8582 112.133 106.7899 107.7904 108.1011 119.7651 120.0948 120.14 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3 3 4 4 11 11 3 3 4 4 5 5 1 1 1 9 9 9 1 1 1 7 7 7 2 2 2 8 8 8 25 25 25 7 7 25 25 5 5 12 12 30 30 5 5 5 10 10 10 30 30 30 9 9 16 16 9 9 15 15 1 1 14 14 1 1 13 13 11 11 11 18 18 18 11 11 17 17 11 11 34 34 10 10 35 35 10 10 36 36 13 13 13 37 37 37 38 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 7 9 7 9 7 9 13 14 13 14 13 14 6 26 27 6 26 27 10 12 30 10 12 30 5 26 27 5 26 27 5 26 27 28 29 28 29 15 16 15 16 15 16 31 32 33 31 32 33 31 32 33 20 35 20 35 21 36 21 36 17 18 17 18 19 34 19 34 23 37 38 23 37 38 22 39 22 39 22 40 22 40 24 41 24 41 24 42 24 42 44 45 46 44 45 46 44 45 46 19 43 19 43 18 43 18 43 21 47 21 47 20 47 20 47 -175.5343 37.4523 56.5704 -90.4431 -57.1026 155.884 48.8087 -129.9551 179.7175 0.9537 -66.8536 114.3826 110.8793 -129.3379 -12.3069 -100.1092 19.6736 136.7045 -95.8151 29.1029 147.3527 116.7334 -118.3486 -0.0988 -177.6436 60.4565 -53.9064 -110.3592 127.7408 13.3779 47.3955 -74.5044 171.1327 157.1446 0.4004 0.3894 -156.3549 -101.8411 78.2944 132.8129 -47.0516 14.8206 -165.0439 -66.7435 54.3028 174.3396 55.9972 177.0435 -62.9197 174.5795 -64.3741 55.6627 -179.3983 0.3065 0.4693 -179.8259 179.3181 -1.613 -0.5455 178.5234 0.9186 -179.0662 179.6403 -0.3445 179.4189 -0.3863 0.5996 -179.2056 -86.2765 151.9606 36.3852 93.7085 -28.0545 -143.6298 0.1312 179.3136 -179.8545 -0.672 -0.6243 179.9751 179.181 -0.2196 -0.0885 179.7445 -179.7955 0.0374 0.2418 -179.6296 -178.8252 1.3034 65.208 -176.3088 -55.3843 -172.5017 -54.0185 66.906 -58.7353 59.7478 -179.3277 -0.1598 179.7119 -179.3378 0.5339 0.4028 -179.4695 179.8049 -0.0673 -0.2187 179.6938 179.9486 -0.139 0.1424 -179.77 -179.9866 0.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 259 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94967 LenC2= 17166 LenP2D= 53708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.34D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00371 0.00395 0.00409 0.00606 0.00675 0.00759 0.01338 0.01473 0.01507 0.01713 0.01868 0.01961 0.02047 0.02053 0.02071 0.02085 0.02098 0.02109 0.02110 0.02114 0.02116 0.02120 0.02123 0.02133 0.02164 0.02237 0.02339 0.02442 0.03081 0.04387 0.04668 0.05068 0.05181 0.05399 0.05462 0.05500 0.05554 0.05655 0.05749 0.05766 0.07110 0.08632 0.09312 0.10445 0.10876 0.12447 0.12627 0.12916 0.13812 0.14121 0.15612 0.15869 0.15968 0.15982 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16009 0.16013 0.16027 0.16092 0.16145 0.16341 0.18220 0.18977 0.19451 0.20791 0.21166 0.21746 0.21957 0.22002 0.22078 0.22235 0.22360 0.23068 0.23579 0.24749 0.25329 0.26721 0.27572 0.29169 0.29574 0.29641 0.29846 0.30206 0.30798 0.31353 0.31948 0.32050 0.32258 0.32427 0.32660 0.32750 0.33105 0.33357 0.33675 0.33807 0.33960 0.34053 0.34075 0.34141 0.34256 0.34439 0.34674 0.34873 0.34907 0.34974 0.35001 0.35010 0.35032 0.35063 0.35137 0.35280 0.36681 0.40912 0.41423 0.41685 0.42595 0.43771 0.45004 0.45370 0.45614 0.45919 0.46091 0.46584 0.47052 0.51739 0.58010 0.92018 RFO step: Lambda=-1.10144523D-07. 1 2 3 0.00160949 0.00000102 0.00000000 0.00000062 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.07826 3.09458 3.61845 3.60932 2.85428 2.86573 2.83156 2.88225 2.87940 2.82230 2.07510 2.09723 2.08618 2.07131 2.07333 2.89134 2.93157 2.09646 2.67794 2.68137 2.67451 2.65921 2.08316 2.08680 2.08618 2.87406 2.69132 2.66654 2.07048 2.67271 2.07566 2.66784 2.07237 2.93537 2.09195 2.08363 2.66699 2.07251 2.67242 2.06826 2.66997 2.07101 2.67515 2.07128 2.07017 2.08432 2.08855 2.08889 2.07094 2.06757 1.87292 1.92867 1.96668 1.85387 1.74753 1.90176 2.01163 1.97639 2.00097 1.98285 2.10917 2.02781 2.06218 1.89157 1.96173 1.92110 1.92913 1.88463 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0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00009 -0.00006 -0.00014 -0.00001 0.00001 0.00011 0.00016 0.00005 0.00026 -0.00007 0.00022 0.00021 -0.00025 0.00004 0.00003 0.00006 -0.00021 -0.00002 0.00006 0.00007 -0.00004 -0.00001 0.00001 0.00010 -0.00004 0.00010 0.00014 0.00024 -0.00035 0.00000 -0.00009 0.00003 -0.00006 0.00003 -0.00008 -0.00002 0.00009 0.00000 0.00009 -0.00001 0.00000 -0.00007 0.00000 0.00006 -0.00005 -0.00001 -0.00006 0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00009 0.00006 0.00003 0.00000 -0.00006 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00005 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00128 0.00075 0.00122 0.00069 0.00116 0.00062 -0.00055 -0.00025 -0.00052 -0.00023 -0.00048 -0.00019 0.00000 0.00004 0.00003 0.00040 0.00045 0.00044 -0.00062 -0.00091 -0.00080 -0.00112 -0.00141 -0.00130 -0.00237 -0.00246 -0.00258 -0.00236 -0.00244 -0.00256 -0.00235 -0.00244 -0.00255 0.00025 0.00011 0.00032 0.00018 -0.00126 -0.00096 -0.00123 -0.00093 -0.00093 -0.00063 0.00004 0.00009 0.00013 -0.00003 0.00003 0.00007 -0.00027 -0.00021 -0.00017 0.00018 0.00027 -0.00012 -0.00002 -0.00025 0.00028 0.00006 0.00059 0.00068 0.00032 0.00035 -0.00001 -0.00028 -0.00021 0.00003 0.00010 -0.00140 -0.00141 -0.00131 -0.00103 -0.00104 -0.00095 0.00004 0.00003 -0.00030 -0.00030 -0.00007 -0.00013 -0.00014 -0.00020 0.00007 0.00002 -0.00003 -0.00008 0.00006 0.00007 -0.00047 -0.00047 -0.00001 -0.00003 -0.00001 -0.00007 -0.00009 -0.00007 -0.00013 -0.00015 -0.00013 -0.00009 -0.00008 -0.00008 -0.00008 0.00010 0.00010 0.00016 0.00015 0.00006 -0.00003 0.00010 0.00002 -0.00012 -0.00003 -0.00013 -0.00004 3.07836 3.09437 3.61915 3.60957 2.85413 2.86564 2.83142 2.88192 2.87936 2.82228 2.07511 2.09727 2.08622 2.07133 2.07334 2.89142 2.93164 2.09649 2.67794 2.68135 2.67448 2.65923 2.08317 2.08679 2.08619 2.87408 2.69134 2.66653 2.07048 2.67273 2.07567 2.66783 2.07238 2.93535 2.09196 2.08363 2.66697 2.07252 2.67245 2.06826 2.66996 2.07102 2.67517 2.07127 2.07017 2.08432 2.08855 2.08890 2.07095 2.06766 1.87286 1.92853 1.96667 1.85388 1.74765 1.90191 2.01168 1.97665 2.00090 1.98307 2.10937 2.02756 2.06223 1.89161 1.96179 1.92089 1.92911 1.88468 1.87443 2.00045 2.00265 2.08653 2.07572 2.02805 1.93206 2.00976 1.81010 1.96929 1.87231 1.85615 2.08271 2.12388 2.07634 2.12822 1.97881 2.17513 1.94554 1.93988 1.89918 1.89180 1.88737 1.89884 2.18968 2.00657 2.08656 2.06807 2.08436 2.13073 2.10898 2.08839 2.08577 2.09846 2.08403 2.10068 1.95626 1.89171 1.93161 1.90364 1.91065 1.86755 2.13268 2.05996 2.09054 2.08261 2.09309 2.10748 2.09264 2.09365 2.09690 2.10339 2.08727 2.09253 2.10120 2.08911 2.09287 1.92246 1.91724 1.94453 1.88999 1.90004 1.88840 2.08656 2.09770 2.09893 -3.11281 0.92593 0.86354 -1.38090 -1.09946 2.93929 0.84067 -2.25463 3.10430 0.00900 -1.13015 2.05774 2.55750 -1.58837 0.50002 -1.46185 0.67546 2.76385 -1.84701 0.41264 2.43309 2.22933 -1.79421 0.22624 -2.82858 1.29752 -0.74816 -1.61998 2.50612 0.46045 1.08484 -1.07224 -3.11792 2.68921 0.01400 -0.00721 -2.68242 -2.00134 1.16496 2.00080 -1.11609 -0.03765 3.12864 -1.17015 0.94244 3.03309 1.07110 -3.09949 -1.00885 3.11910 -1.05149 1.03916 -3.11523 0.01730 0.00234 3.13487 3.11676 -0.03140 -0.00022 3.13481 0.00501 -3.10702 3.09495 -0.01708 3.10598 -0.02882 0.01214 -3.12266 -1.62309 2.55824 0.51531 1.48770 -0.61416 -2.65709 0.01115 -3.13297 -3.10276 0.03630 -0.00049 3.13970 3.13412 -0.00887 -0.00330 3.13783 -3.13584 0.00529 -0.00094 -3.13935 -3.13590 0.00887 1.11032 -3.09246 -1.00013 -3.07794 -0.99754 1.09479 -1.03993 1.04047 3.13281 -0.00090 3.14046 -3.13992 0.00144 -0.00477 3.13706 3.13824 -0.00312 0.00210 -3.14070 -3.13902 0.00136 -0.00001 -3.14039 3.13839 -0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000014 0.006694 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.492850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 3 4 5 11 6 8 7 9 7 8 25 26 27 28 29 10 12 30 15 16 13 14 31 32 33 17 18 19 34 20 35 21 36 23 37 38 22 39 22 40 24 41 24 42 43 44 45 46 47 1.6289 1.6376 1.9148 1.91 1.5104 1.5165 1.4984 1.5252 1.5237 1.4935 1.0981 1.1098 1.104 1.0961 1.0972 1.53 1.5513 1.1094 1.4171 1.4189 1.4153 1.4072 1.1024 1.1043 1.104 1.5209 1.4242 1.4111 1.0957 1.4143 1.0984 1.4118 1.0967 1.5533 1.107 1.1026 1.4113 1.0967 1.4142 1.0945 1.4129 1.0959 1.4156 1.0961 1.0955 1.103 1.1052 1.1054 1.0959 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 3 3 3 4 4 5 1 1 7 2 2 7 7 8 5 5 5 6 6 26 2 2 6 6 28 5 5 5 10 10 12 9 9 15 1 1 13 9 9 9 31 31 32 11 11 17 11 11 19 10 10 20 10 10 21 13 13 13 23 23 37 13 13 22 14 14 22 15 15 24 16 16 24 18 18 19 17 17 17 44 44 45 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 4 5 11 5 11 11 7 9 9 7 25 8 25 25 6 26 27 26 27 27 28 29 28 29 29 10 12 30 12 30 30 15 16 16 13 14 14 31 32 33 32 33 33 17 18 18 19 34 34 20 35 35 21 36 36 23 37 38 37 38 38 22 39 39 22 40 40 24 41 41 24 42 42 19 43 43 44 45 46 45 46 46 21 47 47 118.463 107.3106 110.5046 112.6827 106.2188 100.1262 108.9627 115.2581 113.2387 114.6471 113.609 120.8465 116.185 118.1544 108.3791 112.3987 110.0708 110.5312 107.9811 107.3927 114.6194 114.7438 119.5489 118.9246 116.2015 110.6933 115.1428 103.6974 112.852 107.275 106.3548 119.3289 121.6931 118.9635 121.9428 113.3789 124.6209 111.4714 111.1417 108.8159 108.3925 108.1426 108.7957 125.4561 114.9709 119.5512 118.4954 119.4234 122.08 120.837 119.6543 119.5067 120.2337 119.4061 120.3589 112.0826 108.3923 110.6694 109.0686 109.4721 107.0065 122.1933 118.0281 119.7784 119.3242 119.9241 120.7516 119.8993 119.9569 120.1437 120.5155 119.5905 119.8937 120.389 119.6963 119.9147 110.1496 109.8476 111.4109 108.2904 108.8656 108.1989 119.5507 120.1903 120.259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3 3 4 4 11 11 3 3 4 4 5 5 1 1 1 9 9 9 1 1 1 7 7 7 2 2 2 8 8 8 25 25 25 7 7 25 25 5 5 12 12 30 30 5 5 5 10 10 10 30 30 30 9 9 16 16 9 9 15 15 1 1 14 14 1 1 13 13 11 11 11 18 18 18 11 11 17 17 11 11 34 34 10 10 35 35 10 10 36 36 13 13 13 37 37 37 38 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 7 9 7 9 7 9 13 14 13 14 13 14 6 26 27 6 26 27 10 12 30 10 12 30 5 26 27 5 26 27 5 26 27 28 29 28 29 15 16 15 16 15 16 31 32 33 31 32 33 31 32 33 20 35 20 35 21 36 21 36 17 18 17 18 19 34 19 34 23 37 38 23 37 38 22 39 22 39 22 40 22 40 24 41 24 41 24 42 24 42 44 45 46 44 45 46 44 45 46 19 43 19 43 18 43 18 43 21 47 21 47 20 47 20 -178.4245 53.0093 49.407 -79.1592 -63.0603 168.3734 48.1979 -129.1663 177.893 0.5288 -64.7253 117.9105 146.5342 -91.0092 28.6475 -83.7812 38.6754 158.3321 -105.7899 23.6947 139.4516 127.7956 -102.7197 13.0372 -161.9298 74.4837 -42.7185 -92.6831 143.7304 26.5282 62.2914 -61.2951 -178.4974 154.0664 0.7957 -0.4309 -153.7016 -114.5959 66.802 114.7079 -63.8942 -2.1039 179.2939 -67.0468 53.9927 173.7755 61.3711 -177.5894 -57.8065 178.7268 -60.2337 59.5492 -178.4996 0.9754 0.141 179.616 178.5911 -1.8153 -0.016 179.5776 0.2483 -178.0376 177.3081 -0.9778 177.9758 -1.639 0.6938 -178.921 -92.9159 146.657 29.6005 85.2979 -35.1292 -152.1858 0.6366 -179.5081 -177.7583 2.0969 -0.0238 179.8992 179.5803 -0.4967 -0.1927 179.7833 -179.6684 0.3076 -0.0572 -179.8753 -179.6469 0.5351 63.6175 -177.183 -57.3025 -176.3489 -57.1494 62.7311 -59.5762 59.6233 179.5038 -0.0467 179.9396 -179.8995 0.0868 -0.279 179.7348 179.7987 -0.1876 0.1173 -179.9469 -179.8587 0.0772 0.0064 -179.9294 179.8239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27319999999975 AuxInfo=1/0/N:23,12,17,24,20,21,22,19,18,15,16,14,7,8,9,13,10,6,11,5,3,4,2,1/E:(5,6)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1,22.1/rA:47SOO1O1NCCCCC3C3CC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s1;s9;s11;s11;s10;s10;s13;s13;s14;s15;s16;s18s19;s17;s20s21;s6;s7;s7;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.896996 0.000000 1.452861 6.072060 0.000000 1.454341 5.335232 2.489781 0.000000 1.725161 3.768274 2.572960 2.566794 0.000000 3.672886 1.462794 4.716457 4.363879 2.435398 0.000000 2.726553 2.504934 3.915125 3.095282 1.482490 1.522409 0.000000 4.273955 1.464802 5.395491 4.910168 3.539259 1.502702 2.632807 0.000000 2.804253 4.651051 3.060755 3.488509 1.496541 3.364598 2.509650 4.718950 0.000000 3.591177 5.183165 3.401867 4.639876 2.447966 3.818149 3.521037 5.102514 1.524049 0.000000 1.728773 4.525586 2.638209 2.575311 2.709686 3.507868 3.145378 3.470115 4.097281 4.600685 0.000000 3.065585 5.970590 2.979495 3.342970 2.522520 4.739593 3.600436 6.013014 1.529273 2.534688 4.708838 0.000000 2.767551 4.654873 3.226552 3.900322 3.332495 3.624380 3.800302 3.380066 4.589278 4.653707 1.400570 5.429132 0.000000 2.667846 4.807863 3.734533 2.794716 3.703593 4.151743 3.721804 3.774874 5.148158 5.867717 1.407563 5.641682 2.429305 0.000000 4.774178 5.068479 4.738982 5.811156 3.372395 3.897002 4.015754 5.203181 2.520277 1.403491 5.542618 3.688145 5.401662 6.779908 0.000000 3.729504 6.228661 3.006829 4.921234 3.195015 4.793041 4.512179 5.872696 2.556090 1.401289 4.682147 3.031453 4.575136 6.042342 2.422627 0.000000 3.198886 5.057950 3.152105 4.595573 3.365223 3.826650 4.150256 3.952418 4.229274 3.813313 2.556665 5.155619 1.503526 3.834177 4.459345 3.510229 0.000000 4.054485 5.040371 4.570056 4.989091 4.607935 4.343086 4.784126 3.599414 5.922471 5.958645 2.423800 6.815552 1.413084 2.784020 6.557103 5.887853 2.496634 0.000000 3.981417 5.180313 4.934216 4.177486 4.873523 4.787203 4.714823 3.975762 6.352241 6.934897 2.434231 6.972066 2.818018 1.390206 7.718473 7.075663 4.320129 2.421075 0.000000 5.800232 6.037609 5.546388 6.970699 4.574447 4.918929 5.269687 6.049209 3.812816 2.428360 6.404132 4.842054 6.000677 7.716427 1.397634 2.796308 4.803334 7.050594 8.545031 0.000000 4.976939 7.038872 4.166656 6.248977 4.445163 5.654563 5.656506 6.633642 3.835640 2.425831 5.677246 4.362137 5.270705 7.078493 2.794396 1.397369 3.940006 6.434677 7.970657 2.419268 0.000000 4.528593 5.291206 5.271110 5.101377 5.244462 4.870932 5.173625 3.892959 6.680234 6.969900 2.803116 7.478147 2.437379 2.412504 7.617559 7.004785 3.788310 1.390127 1.403857 8.246428 7.685637 0.000000 3.706715 6.545229 3.061951 5.065350 4.280260 5.257218 5.346634 5.450798 4.905853 4.346844 3.336078 5.483560 2.496478 4.562652 5.173234 3.544169 1.527957 3.339384 5.071435 5.325312 3.765865 4.559196 0.000000 5.888421 6.959097 5.314933 7.161000 5.015509 5.712386 5.978936 6.716304 4.329540 2.805866 6.466622 5.117094 5.945937 7.853127 2.423128 2.424090 4.574368 6.997626 8.663798 1.398412 1.398433 8.281659 4.700881 0.000000 4.092227 2.156902 4.861544 4.992950 2.665199 1.095802 2.223332 2.257819 3.199787 3.244946 4.073344 4.705500 3.932895 4.953578 3.026712 4.257734 3.705133 4.722193 5.593586 3.926954 4.937350 5.490198 5.095701 4.802420 0.000000 3.549421 2.764456 4.646583 3.664582 2.165695 2.157267 1.117562 3.389731 2.582044 3.744068 4.216841 3.560522 4.908450 4.710231 4.066319 4.928754 5.153944 5.893231 5.719873 5.408931 6.082734 6.246955 6.308645 6.287321 2.655694 0.000000 2.728570 2.756237 4.125329 2.683178 2.165232 2.188955 1.114635 2.725404 3.370203 4.493882 2.906531 4.169201 3.827553 3.058075 5.105501 5.346424 4.549288 4.653061 4.040526 6.344997 6.540160 4.744877 5.702402 6.975948 3.135167 1.763536 0.000000 5.001065 2.153013 5.962733 5.800516 4.304166 2.260831 3.592123 1.087046 5.405063 5.517418 4.016941 6.771555 3.542233 4.395901 5.462198 6.178302 3.938367 3.480737 4.351525 6.085159 6.735215 3.912099 5.447073 6.696335 2.604254 4.341028 3.786056 0.000000 4.124626 2.156469 5.365251 4.544258 3.781566 2.265126 2.873049 1.087863 5.135252 5.703849 3.102390 6.253481 3.251473 3.018715 6.010454 6.379887 4.204509 3.303269 3.084858 6.920654 7.243935 3.229082 5.603587 7.491774 3.194584 3.702264 2.529622 1.827120 0.000000 3.670246 4.335299 4.142905 4.122159 2.133723 3.282369 2.480036 4.753331 1.129132 2.161026 4.841827 2.152292 5.351367 5.754163 2.573422 3.445309 5.059620 6.595493 6.912704 3.963824 4.576487 7.279048 5.899691 4.785390 3.096000 2.080447 3.414568 5.482286 5.257908 0.000000 2.862695 6.589914 2.296287 3.272618 2.879638 5.264716 4.190364 6.402675 2.207209 2.801820 4.520730 1.103445 5.194400 5.513945 4.133113 2.759399 4.867433 6.598186 6.839379 5.097625 4.064543 7.302698 4.902488 5.072493 5.229637 4.386572 4.660093 7.096366 6.568944 3.104003 0.000000 3.104579 5.995698 3.336536 2.882663 2.771211 4.915198 3.553326 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2.932653 4.176466 3.259307 4.172443 4.351655 5.069140 0.000000 3.086339 5.881194 3.238730 3.350264 2.596824 4.542388 3.524620 5.796129 1.551320 2.567322 4.901985 0.000000 2.917428 5.093424 3.428729 4.171278 3.469135 4.397842 3.921205 4.013624 4.849468 5.180149 1.415292 5.657819 0.000000 2.785892 5.189528 3.964953 2.939216 3.920331 4.824334 3.822775 4.774849 5.332981 6.266636 1.407193 5.715810 2.499252 0.000000 5.140737 5.508532 5.124673 6.190741 3.558711 4.119739 4.355620 5.042943 2.544260 1.417105 6.226462 3.610577 6.218674 7.400889 0.000000 3.907597 6.372923 3.222796 5.220974 3.171347 4.877663 4.563044 5.569697 2.575942 1.418921 5.054090 3.203890 4.973395 6.368309 2.443144 0.000000 3.330017 5.487397 3.289852 4.884233 3.455526 4.525588 4.290306 4.203618 4.532401 4.407409 2.610245 5.470297 1.520885 3.915779 5.364039 3.950771 0.000000 4.199900 5.554003 4.769350 5.222336 4.747883 5.204248 4.911965 4.470228 6.186661 6.519580 2.394409 7.030739 1.424186 2.819230 7.463242 6.325245 2.545185 0.000000 4.124683 5.659376 5.168677 4.333637 5.092658 5.578376 4.850836 5.172534 6.572250 7.401846 2.421978 7.080522 2.885511 1.411073 8.460623 7.456392 4.405007 2.451731 0.000000 6.216359 6.584926 5.941879 7.401987 4.763977 5.257059 5.639324 5.944884 3.854054 2.462378 7.185516 4.804374 6.958315 8.452180 1.414339 2.829338 5.863591 8.148859 9.437511 0.000000 5.236020 7.318054 4.400958 6.606746 4.474966 5.864047 5.794975 6.391888 3.868277 2.454326 6.190770 4.501235 5.865212 7.558527 2.816091 1.411760 4.598592 7.114987 8.543001 2.444005 0.000000 4.679776 5.823218 5.492363 5.297793 5.426365 5.739160 5.312241 5.026156 6.929627 7.502682 2.775028 7.644177 2.482304 2.438371 8.480044 7.430283 3.859714 1.411310 1.414184 9.294806 8.342204 0.000000 3.973228 7.015560 3.302952 5.480150 4.528224 5.980165 5.590110 5.751118 5.372252 5.069664 3.482838 6.028014 2.549942 4.704567 6.117404 4.200090 1.553329 3.345904 5.163174 6.420084 4.622596 4.594631 0.000000 6.258783 7.417688 5.646183 7.583025 5.139365 6.032460 6.257576 6.564525 4.374583 2.845051 7.172169 5.170881 6.804334 8.524032 2.447208 2.454926 5.529297 7.992474 9.476549 1.412889 1.415629 9.233566 5.760372 0.000000 4.643158 2.194469 5.599366 5.398361 2.800698 1.098098 2.237001 2.232493 3.026384 3.447214 5.038253 4.437852 5.189310 5.806402 3.353455 4.618203 5.044213 6.088134 6.624544 4.469301 5.476801 6.742292 6.420132 5.421686 0.000000 3.296519 2.944045 4.660188 3.295740 2.178115 2.177043 1.109809 3.471121 2.671627 4.031592 4.072526 3.333808 4.920709 4.424925 4.635516 5.084276 5.329789 5.905152 5.519508 6.012341 6.359352 6.168234 6.549501 6.759144 2.610633 0.000000 2.702984 2.662907 4.239063 3.026241 2.144591 2.139854 1.103958 2.693662 3.447618 4.567264 2.622378 4.269613 3.425445 2.893463 5.363162 5.272405 4.170658 4.222330 3.833806 6.592726 6.513115 4.401582 5.483234 7.095355 3.108124 1.784057 0.000000 5.542175 2.210439 6.477883 6.549325 4.140709 2.246460 3.576325 1.096091 4.982803 5.096538 5.022595 6.466190 4.617412 5.725113 5.075990 5.803195 4.536686 4.983179 6.024200 5.764358 6.408298 5.676104 6.044552 6.396112 2.552241 4.392662 3.767762 0.000000 4.347570 2.212758 5.486950 5.239362 3.483861 2.240389 2.826944 1.097159 4.769450 5.245145 3.432798 6.044180 3.192704 3.940467 5.700702 5.788166 3.663306 3.458123 4.172174 6.588508 6.658218 3.943511 5.205035 7.025746 3.160655 3.785431 2.493293 1.862023 0.000000 3.712561 4.159696 4.372531 4.240543 2.087683 2.827516 2.413744 4.220445 1.109400 2.140067 4.992653 2.146298 5.519295 5.832906 2.560017 3.453016 5.297651 6.762168 7.022775 3.973503 4.594139 7.421316 6.299545 4.807489 2.427895 2.263117 3.483480 4.763754 4.783410 0.000000 2.843741 6.576008 2.494604 3.241200 2.937489 5.204495 4.116390 6.300956 2.207650 2.855126 4.716671 1.102360 5.432474 5.593327 4.097319 2.972123 5.182806 6.831293 6.960573 5.105542 4.250027 7.487551 5.472668 5.170990 5.202087 4.112782 4.695669 6.968500 6.398842 3.083723 0.000000 3.066910 5.762117 3.602743 2.788246 2.835994 4.600605 3.378001 5.898914 2.204949 3.524410 4.850581 1.104288 5.829734 5.408382 4.501873 4.227082 5.923220 7.124411 6.795135 5.781643 5.565406 7.540701 6.566649 6.231804 4.648572 2.927764 3.984313 6.697485 6.092779 2.494393 1.789649 0.000000 4.183068 6.522509 4.178949 4.389998 3.520934 5.186614 4.357835 6.513142 2.174865 2.787076 5.987044 1.103958 6.678448 6.814295 3.502832 3.495986 6.362450 8.062242 8.175150 4.599791 4.590015 8.719115 6.869525 5.059874 4.870927 4.045184 5.209182 7.087669 6.889223 2.454587 1.786562 1.795479 0.000000 2.819139 5.442944 4.110715 2.339852 4.069214 5.087608 3.873148 5.298167 5.335100 6.462210 2.166907 5.472614 3.471274 1.095652 7.622754 6.668768 4.776438 3.914107 2.198591 8.774765 7.954402 3.447259 5.509856 8.923584 6.034526 4.208355 2.979306 6.325872 4.598952 5.773678 5.392482 4.975582 6.551463 0.000000 5.514365 5.066761 5.770932 6.373458 3.761037 3.813544 4.199736 4.878112 2.736490 2.180574 6.583076 3.812699 6.688413 7.633286 1.098394 3.439834 6.010381 7.880339 8.687434 2.176488 3.914462 8.789431 6.932372 3.439372 2.877287 4.295826 5.274438 4.916756 5.681332 2.280734 4.539913 4.518727 3.624698 7.778303 0.000000 3.239092 6.617392 2.241315 4.568600 3.072194 5.153479 4.564180 5.795565 2.783086 2.178078 4.437635 3.099522 4.450752 5.730322 3.436222 1.096651 3.549043 5.832327 6.845522 3.925976 2.181899 6.881217 3.574311 3.449511 5.110458 5.111755 5.097413 6.171636 5.822407 3.836287 2.543328 4.017922 3.616449 6.010316 4.345032 0.000000 4.308586 5.438590 4.363921 5.838380 4.104550 4.629319 4.743900 4.004636 5.154328 4.872620 3.420261 6.273232 2.144999 4.607432 5.591689 4.490967 1.107013 2.669792 4.859490 5.943171 4.914440 4.058994 2.182170 5.635867 5.101478 5.835891 4.640641 4.095244 3.490811 5.787229 6.089755 6.758687 7.105206 5.547209 6.198666 4.306985 0.000000 2.886509 5.058618 2.844750 4.506382 2.599128 3.881046 3.634346 3.868027 3.503532 3.306930 2.789947 4.524629 2.170868 4.181992 4.287549 2.953125 1.102607 3.418360 4.935129 4.866235 3.735498 4.622324 2.184131 4.634132 4.244813 4.624077 3.779114 4.219808 3.588411 4.285646 4.321888 5.072884 5.358237 4.869770 4.946949 2.682346 1.776295 0.000000 5.080700 6.056450 5.461366 6.232683 5.447308 5.735258 5.670532 4.816832 6.816126 6.937980 3.391724 7.766419 2.167727 3.915940 7.774422 6.646260 2.713280 1.096726 3.442818 8.296917 7.244345 2.175326 3.357998 8.053707 6.535175 6.719236 5.081291 5.104873 3.856890 7.391763 7.550999 7.967422 8.752187 5.010815 8.244315 6.232566 2.443019 3.710341 0.000000 4.958362 6.222916 6.060359 4.862995 5.963852 6.321740 5.567064 5.931001 7.417298 8.351569 3.418188 7.833030 3.979982 2.174820 9.403822 8.464929 5.499312 3.446868 1.094475 10.433211 9.590016 2.186462 6.216826 10.519807 7.395748 6.099563 4.493317 6.808699 4.952025 7.799808 7.744280 7.426000 8.922671 2.539053 9.565712 7.840058 5.932023 6.013560 4.350672 0.000000 7.209091 6.977200 7.017679 8.349114 5.644730 5.778466 6.349322 6.425820 4.722908 3.452259 8.125260 5.683884 7.867168 9.363416 2.179317 3.925254 6.779905 8.996301 10.310557 1.095932 3.439778 10.137383 7.394412 2.180017 4.869889 6.661978 7.334191 6.110546 7.178140 4.641634 6.083648 6.610701 5.373654 9.687773 2.502591 5.021891 6.746242 5.812146 9.094603 11.292829 0.000000 5.661236 8.177049 4.575573 7.067956 5.210896 6.740988 6.597755 7.151379 4.746921 3.444352 6.511954 5.227426 6.082926 7.892510 3.912155 2.173163 4.738473 7.274043 8.818841 3.437785 1.096072 8.540779 4.403570 2.179914 6.447862 7.216285 7.210636 7.163416 7.294861 5.571153 4.775841 6.275798 5.361700 8.337705 5.010525 2.507286 5.066164 4.062638 7.324974 9.878323 4.346966 0.000000 5.774945 6.487089 6.554229 6.343769 6.471653 6.575609 6.275737 5.703583 7.981168 8.516402 3.870455 8.731741 3.465714 3.432552 9.440702 8.430632 4.718297 2.173418 2.178356 10.208530 9.276676 1.095487 5.369334 10.134178 7.586058 7.124203 5.342467 6.254409 4.606619 8.436432 8.581704 8.618336 9.803252 4.360761 9.735497 7.902388 4.744579 5.558617 2.498703 2.520157 11.015833 9.440233 0.000000 3.466459 7.316907 2.499825 4.860933 4.378040 6.200938 5.554295 6.199265 5.121182 4.960216 3.335362 5.503600 2.834904 4.505946 6.166419 4.032320 2.193112 3.809902 5.162892 6.573649 4.624073 4.867381 1.102974 5.906581 6.643514 6.398944 5.455899 6.632492 5.670347 6.135753 4.806710 6.002438 6.359347 5.147599 6.991741 3.177345 3.097735 2.521203 4.074741 6.168971 7.614028 4.378007 5.731399 0.000000 4.691156 7.483260 3.833992 6.258684 4.963261 6.363397 6.126357 6.161216 5.567196 4.958011 4.449401 6.270075 3.499306 5.736303 5.864882 3.916988 2.190905 4.286059 6.225479 5.929452 4.005510 5.602935 1.105212 5.095562 6.636614 7.077010 6.183454 6.296646 5.762575 6.493637 5.709429 6.959126 6.981477 6.514696 6.776038 3.455666 2.498102 2.518045 4.130883 7.290954 6.868128 3.630509 6.333936 1.789744 0.000000 4.722612 7.603449 4.156223 6.115326 5.431509 6.718956 6.354065 6.305999 6.395271 6.154929 3.868589 7.037036 2.805746 4.883939 7.178316 5.303187 2.210959 3.130088 5.061608 7.454070 5.664408 4.303700 1.105392 6.769626 7.251831 7.340504 6.093489 6.579282 5.621577 7.295327 6.464832 7.500775 7.916572 5.775542 7.968713 4.664035 2.557855 3.111605 2.942047 6.057684 8.398029 5.365533 4.909407 1.796360 1.790668 0.000000 7.273594 8.331860 6.568453 8.632971 6.202589 6.997084 7.307154 7.421048 5.470435 3.940945 8.103459 6.229983 7.622791 9.477833 3.441946 3.447523 6.259202 8.742042 10.373178 2.180486 2.183691 10.036286 6.353461 1.095896 6.361762 7.832500 8.125433 7.141191 7.880593 5.880019 6.181241 7.302359 6.065298 9.926049 4.345550 4.354701 6.258285 5.463300 8.695739 11.434005 2.514331 2.514139 10.891910 6.568786 5.549866 7.293061 0.000000 0.3092043 0.1670651 0.1565544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 284 284 285 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94967 LenC2= 16846 LenP2D= 51942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.44D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1413.90475346296 -1413.88559514640 0.019158316560 -1414.33563069730 -0.450035550907 -1414.42258048144 -0.086949784131 -1414.57599024334 -0.153409761907 -1414.58363749097 -0.007647247631 -1414.58535895600 -0.001721465025 -1414.58594616998 -0.000587213980 -1414.58597062401 -0.000024454035 -1414.58582477667 0.000145847345 -1414.58583220730 -0.000007430628 -1414.58583135696 0.000000850331 -1414.58583256673 -0.000001209768 -1414.58583261041 -0.000000043679 -1414.58583261137 -0.000000000955 -1414.58583261155 -0.000000000184 -1414.58583261150 0.000000000053 -1414.58583261163 -0.000000000129 -1414.58583261 18 1.410595877963e+03 -8.202945769024e+03 2.932947584049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21680104e-01 -2.41355052e-01 -1.45615892e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013552364 0.058674638 -0.094135884 -0.003725371 0.038243313 -0.005660023 -0.076707239 -0.153112499 0.026726333 0.078361395 0.079140329 0.141943300 -0.025895797 0.040615618 -0.016661754 0.002340797 -0.007595043 0.007558055 0.005090574 0.001388767 -0.002848066 0.004024128 -0.010144040 -0.004642389 -0.006580658 -0.006703060 0.000303193 -0.002420995 0.012631013 0.006509637 0.050774828 0.000344359 -0.040178609 -0.003099471 -0.005294594 0.013419286 -0.012398839 -0.003766902 -0.014571609 0.000248159 0.008211883 0.019439617 -0.000361310 0.003195600 -0.000803773 0.004823800 -0.008959520 0.010635385 -0.014963019 0.007108353 -0.005495467 -0.003710842 -0.002690228 0.000957148 0.008337158 0.000508772 -0.002720302 -0.005894889 0.004564351 -0.008318735 0.000819668 -0.008328374 0.001157141 0.012999362 0.001484506 -0.004859012 -0.004575965 -0.010753370 0.009053219 -0.005902381 -0.005412889 -0.007040625 -0.000143355 -0.003058999 -0.000610260 0.001053819 -0.008030698 -0.000181684 -0.003044352 -0.002729369 -0.003317204 -0.001872889 -0.004898667 -0.006281048 0.003973558 -0.003453796 0.005764788 0.009746901 -0.011857835 -0.001875594 0.000810675 0.002353603 -0.001399633 0.003327951 0.003737070 0.001132078 -0.005990228 0.002288544 -0.000778311 -0.002540835 -0.001579192 -0.002086101 -0.000237925 0.006443018 0.000805541 -0.002506072 0.001215732 -0.002787721 0.004304887 -0.000669158 0.001593461 0.006184611 -0.003591836 0.000924152 -0.002650203 -0.001341294 -0.003287051 0.003318959 0.001831015 0.001796381 -0.003202827 0.002168583 -0.003734643 0.000028579 -0.004966697 0.000368475 0.002315856 -0.000013475 -0.002264754 0.001209125 0.001174143 -0.002353218 -0.004668834 -0.001853914 -0.003659934 0.005688608 -0.003558186 -0.003964504 -0.003136739 -0.002959572 -0.003569282 0.153112499 0.024883052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1414.66856147781 -1414.66857795394 -0.000016476131 -1414.66857555617 0.000002397771 -1414.66857814073 -0.000002584566 -1414.66857817969 -0.000000038957 -1414.66857819865 -0.000000018958 -1414.66857820053 -0.000000001880 -1414.66857820065 -0.000000000127 -1414.66857820062 0.000000000037 -1414.66857820 9 1.408477341466e+03 -7.968614565052e+03 2.817451297924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.297888 -18.782388 -18.767980 -18.766106 -14.046494 -9.968849 -9.965809 -9.958453 -9.956215 -9.951153 -9.950589 -9.936407 -9.934191 -9.932448 -9.931220 -9.917882 -9.910939 -9.910321 -9.909078 -9.907449 -9.907140 -9.900454 -9.890833 -9.884540 -7.888649 -5.908489 -5.907031 -5.905706 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57.411065 57.402934 57.403809 57.399270 57.400660 57.396615 57.383123 57.397649 57.395101 57.387885 57.398594 57.389201 57.396731 57.385914 57.383211 80.070635 105.852813 105.851025 105.847424 495.460704 1.408477341466D+03 PT13379.600S Mon Oct 9 13:42:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1.061078 -0.287134 -0.569233 -0.539288 -0.430020 0.028481 -0.437349 -0.386969 -0.260885 0.584260 -0.280384 -0.726605 0.611800 -0.262027 -0.474716 -0.361765 -0.573890 -0.408581 -0.247448 -0.238268 -0.274638 -0.225367 -0.722938 -0.250980 0.254104 0.245524 0.255026 0.221692 0.239023 0.228588 0.263015 0.242988 0.230852 0.301353 0.238307 0.300859 0.211491 0.270636 0.256253 0.247767 0.229815 0.233950 0.240500 0.279592 0.231338 0.217082 0.233111 0.00000 -9.96885 -9.96581 -9.95845 -9.95622 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74108 1.22729 0.97894 1.00395 1.14058 0.62268 1.79688 1.79638 1.79615 0.20974 0.20901 0.20932 0.69058 0.69248 0.68672 0.50492 0.36269 0.43402 1.13276 0.85891 0.98007 0.96636 1.20305 0.97101 1.12356 0.39862 0.30571 0.35541 1.13283 0.85894 0.97502 1.02433 1.15308 0.88155 1.23604 0.45940 0.31774 0.49927 1.13285 0.85890 0.97903 1.01307 1.17132 1.12504 0.96479 0.46497 0.44995 0.36101 1.15989 0.83032 0.85525 0.88882 0.85961 0.94914 1.04873 0.13600 0.19915 0.40424 1.17444 0.81403 0.76863 0.49478 0.90518 0.76999 0.88124 0.11001 0.08170 -0.03560 1.17432 0.81411 0.73717 0.65178 0.93373 0.80087 0.90629 0.20945 0.08896 0.11755 1.17441 0.81422 0.76605 0.60900 0.93775 0.73424 0.92168 0.17609 0.09275 0.13547 1.17440 0.81394 0.73075 0.67097 0.75686 0.93000 0.89112 0.03778 0.17117 0.10167 1.17441 0.81392 0.75773 0.38201 0.84900 0.91318 0.81682 -0.06569 -0.27999 0.04808 1.17447 0.81369 0.74409 0.63249 0.82249 0.87303 0.86203 0.05449 0.27515 -0.00231 1.17421 0.81426 0.72258 0.71486 0.93410 0.94697 0.83790 0.20498 0.23174 0.11507 1.17445 0.81384 0.76154 0.40161 0.91876 0.78004 0.86401 -0.12996 0.09568 -0.20085 1.17439 0.81401 0.75555 0.55001 0.89026 0.79063 0.93359 -0.06996 0.20906 0.20256 1.17440 0.81403 0.75133 0.56125 0.86222 0.92930 0.81955 0.14751 0.21991 0.19206 1.17438 0.81396 0.75363 0.57314 0.87868 0.91604 0.82093 0.20388 0.05855 0.20813 1.17423 0.81414 0.71862 0.71451 0.89116 0.87358 0.91805 0.16251 0.09652 0.18971 1.17440 0.81402 0.75388 0.55672 0.89935 0.80332 0.90704 0.01899 0.23861 0.21492 1.17441 0.81414 0.75480 0.54658 0.92294 0.79869 0.88433 0.12263 0.19731 0.02060 1.17442 0.81414 0.75551 0.52189 0.86564 0.91800 0.82028 0.17150 -0.01215 0.19673 1.17442 0.81412 0.75514 0.53038 0.85196 0.94001 0.81165 0.06949 0.16454 0.13762 1.17444 0.81412 0.75872 0.52944 0.92682 0.77846 0.89314 0.10541 0.17650 0.06617 1.17426 0.81434 0.72538 0.69328 0.92091 0.83841 0.94142 0.21386 0.12013 0.24176 1.17442 0.81417 0.75563 0.53427 0.86327 0.91667 0.82138 0.14848 0.01997 0.19271 0.51727 0.24852 0.51073 0.23747 0.51090 0.24305 0.51380 0.26270 0.51291 0.25945 0.51700 0.25394 0.50623 0.23158 0.50737 0.24959 0.50860 0.26229 0.50383 0.18525 0.51657 0.26171 0.50764 0.18922 0.51351 0.28085 0.50939 0.20764 0.51410 0.23842 0.51369 0.24119 0.51611 0.25726 0.51603 0.25465 0.51449 0.24887 0.50649 0.22881 0.51083 0.26984 0.51144 0.27792 0.51587 0.25507 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.896597 -0.295459 -0.538197 -0.520926 -0.331129 0.035584 -0.434234 -0.361656 -0.278666 0.590519 -0.249626 -0.696667 0.520876 -0.250098 -0.471544 -0.401320 -0.553039 -0.381251 -0.236439 -0.225979 -0.249322 -0.223216 -0.683757 -0.240955 0.234217 0.251795 0.246050 0.223505 0.227639 0.229055 0.262188 0.243043 0.229110 0.310920 0.221721 0.303136 0.205638 0.282966 0.247472 0.245120 0.226635 0.229317 0.236639 0.264700 0.219331 0.210647 0.229056 0.00000 1.05240318e-01 -9.38545586e-02 -1.66974513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2675 -0.2386 -4.2441 4.2592 -129.7257 -160.6121 -157.4686 -6.1853 -4.0205 11.3549 19.5431 -11.3433 -8.1998 -6.1853 -4.0205 11.3549 61.4819 -52.4401 -122.6315 -47.9223 11.3338 -60.4902 -13.9580 5.9300 -10.9093 7.7381 -5751.2139 -2832.1685 -2139.3072 -0.1214 116.6186 -73.1013 140.7922 -107.5290 -12.9388 -1455.3745 -1327.8904 -790.6914 75.0205 31.5809 -43.6259 0 -1414.6685782 7.094E-9 2.284E-5 14.5298006,-8.4334378,-6.0963629,-4.5986533,-2.9891132,8.4421152 C01 [X(C19H23N1O3S1)] 0.1052403 -0.0938546 -1.6697451 @ 0.000067974 0.000051113 0.000122063 -0.000026439 -0.000030716 0.000012398 -0.000004426 -0.000051278 0.000009551 -0.000021729 -0.000027295 -0.000061448 -0.000048554 0.000076554 0.000007518 0.000052785 0.000002647 -0.000023562 -0.000048645 0.000060744 -0.000014526 -0.000017099 0.000018017 0.000021835 0.000061021 -0.000002108 -0.000070934 -0.000008977 -0.000018621 0.000010214 0.000042430 0.000018890 -0.000025933 -0.000013049 -0.000005280 0.000024731 0.000008385 -0.000028271 -0.000000321 0.000012397 0.000000250 -0.000008378 -0.000006037 -0.000012153 0.000015064 0.000005071 0.000003838 -0.000018294 -0.000013348 -0.000019198 0.000000741 0.000005169 0.000016533 0.000008055 -0.000018186 0.000001389 0.000006815 0.000000884 -0.000004445 0.000007979 0.000000198 0.000005148 0.000015405 -0.000007164 -0.000005720 -0.000016346 0.000004432 -0.000001259 0.000001208 0.000001910 -0.000005702 0.000008120 -0.000015607 -0.000020298 0.000000504 -0.000005946 0.000004306 -0.000006230 0.000008124 -0.000050865 -0.000023977 -0.000001603 -0.000005604 -0.000006169 0.000002834 -0.000002296 -0.000019389 -0.000006911 0.000017852 0.000001243 -0.000002394 0.000007174 -0.000000798 0.000000684 0.000002599 0.000000903 0.000002525 0.000004701 0.000001037 -0.000002202 0.000007846 -0.000000971 -0.000000516 0.000000777 -0.000004451 -0.000012817 -0.000000815 0.000014939 0.000004584 0.000002489 -0.000001792 -0.000000582 -0.000001058 0.000002935 -0.000005741 -0.000004165 -0.000002478 -0.000000137 0.000008885 -0.000009863 -0.000002184 -0.000006465 0.000006774 0.000002503 -0.000001890 0.000006847 -0.000001931 -0.000001012 0.000000680 0.000005158 0.000004509 -0.000002109 0.000001205 0.000000174 0.000001311 0.000002360 -0.000005390 0.000001303 -0.000000411 -0.000004531 0.000007797 322.27319999999975 AuxInfo=1/0/N:23,12,17,24,20,21,22,19,18,15,16,14,7,8,9,13,10,6,11,5,3,4,2,1/E:(5,6)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1,22.1/rA:47SOO1O1NCCCCC3C3CC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s1;s9;s11;s11;s10;s10;s13;s13;s14;s15;s16;s18s19;s17;s20s21;s6;s7;s7;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000186421 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.27319999999975 0 1 AuxInfo=1/0/N:23,12,17,24,20,21,22,19,18,15,16,14,7,8,9,13,10,6,11,5,3,4,2,1/E:(5,6)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1,22.1/rA:47SOO1O1NCCCCC3C3CC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s1;s9;s11;s11;s10;s10;s13;s13;s14;s15;s16;s18s19;s17;s20s21;s6;s7;s7;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4200.inp" -scrdir="/scratch/" chk=000186421-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000033 0.043435 0.012890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.171086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2328.0173166771 294 680 294 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27319999999975 AuxInfo=1/0/N:23,12,17,24,20,21,22,19,18,15,16,14,7,8,9,13,10,6,11,5,3,4,2,1/E:(5,6)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1,22.1/rA:47SOO1O1NCCCCC3C3CC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s1;s9;s11;s11;s10;s10;s13;s13;s14;s15;s16;s18s19;s17;s20s21;s6;s7;s7;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.149066 0.000000 1.628946 6.475351 0.000000 1.637584 5.622202 2.806742 0.000000 1.914801 3.809768 2.859391 2.960831 0.000000 4.062567 1.510421 5.222547 4.772648 2.450844 0.000000 2.788604 2.553940 4.142932 3.271848 1.498395 1.523712 0.000000 4.681311 1.516481 5.791612 5.557963 3.386014 1.493497 2.624095 0.000000 2.912919 4.652202 3.323277 3.690954 1.525222 3.205555 2.524865 4.409907 0.000000 3.835071 5.375564 3.715668 4.948369 2.513273 3.873129 3.663322 4.820408 1.530031 0.000000 1.909972 4.880552 2.912230 2.841984 2.932653 4.176465 3.259306 4.172443 4.351655 5.069139 0.000000 3.086339 5.881194 3.238729 3.350264 2.596823 4.542388 3.524619 5.796128 1.551319 2.567323 4.901985 0.000000 2.917428 5.093424 3.428729 4.171279 3.469135 4.397842 3.921204 4.013624 4.849468 5.180149 1.415292 5.657818 0.000000 2.785892 5.189529 3.964953 2.939217 3.920331 4.824334 3.822775 4.774850 5.332981 6.266635 1.407193 5.715810 2.499252 0.000000 5.140738 5.508532 5.124673 6.190741 3.558711 4.119739 4.355620 5.042943 2.544260 1.417105 6.226462 3.610577 6.218674 7.400889 0.000000 3.907598 6.372924 3.222796 5.220974 3.171348 4.877663 4.563044 5.569698 2.575942 1.418921 5.054091 3.203890 4.973396 6.368309 2.443145 0.000000 3.330017 5.487397 3.289852 4.884234 3.455527 4.525589 4.290306 4.203618 4.532402 4.407409 2.610246 5.470297 1.520885 3.915779 5.364039 3.950772 0.000000 4.199900 5.554004 4.769350 5.222337 4.747883 5.204249 4.911965 4.470229 6.186662 6.519581 2.394409 7.030739 1.424187 2.819230 7.463243 6.325246 2.545185 0.000000 4.124683 5.659377 5.168677 4.333637 5.092658 5.578377 4.850836 5.172534 6.572251 7.401846 2.421978 7.080522 2.885511 1.411073 8.460623 7.456392 4.405007 2.451731 0.000000 6.216359 6.584927 5.941879 7.401987 4.763977 5.257059 5.639324 5.944884 3.854054 2.462378 7.185516 4.804374 6.958315 8.452180 1.414340 2.829338 5.863591 8.148860 9.437511 0.000000 5.236021 7.318055 4.400958 6.606747 4.474966 5.864047 5.794975 6.391888 3.868277 2.454326 6.190770 4.501235 5.865212 7.558527 2.816092 1.411760 4.598592 7.114987 8.543001 2.444005 0.000000 4.679776 5.823218 5.492363 5.297794 5.426366 5.739161 5.312241 5.026156 6.929628 7.502682 2.775028 7.644177 2.482304 2.438372 8.480044 7.430284 3.859714 1.411310 1.414183 9.294806 8.342204 0.000000 3.973228 7.015560 3.302951 5.480150 4.528223 5.980165 5.590109 5.751118 5.372252 5.069663 3.482838 6.028013 2.549942 4.704567 6.117404 4.200090 1.553328 3.345904 5.163174 6.420083 4.622595 4.594631 0.000000 6.258782 7.417688 5.646183 7.583025 5.139365 6.032460 6.257576 6.564525 4.374583 2.845050 7.172168 5.170881 6.804334 8.524032 2.447209 2.454926 5.529297 7.992474 9.476548 1.412889 1.415629 9.233566 5.760371 0.000000 4.643159 2.194469 5.599366 5.398361 2.800698 1.098097 2.237001 2.232493 3.026384 3.447214 5.038253 4.437852 5.189309 5.806402 3.353455 4.618204 5.044213 6.088135 6.624544 4.469301 5.476802 6.742292 6.420132 5.421687 0.000000 3.296519 2.944045 4.660187 3.295739 2.178115 2.177043 1.109809 3.471122 2.671628 4.031592 4.072526 3.333809 4.920709 4.424925 4.635516 5.084277 5.329790 5.905153 5.519508 6.012342 6.359353 6.168234 6.549501 6.759144 2.610634 0.000000 2.702984 2.662907 4.239063 3.026241 2.144591 2.139853 1.103958 2.693662 3.447618 4.567263 2.622377 4.269613 3.425444 2.893463 5.363162 5.272405 4.170657 4.222330 3.833806 6.592726 6.513114 4.401581 5.483233 7.095354 3.108123 1.784058 0.000000 5.542175 2.210440 6.477883 6.549325 4.140709 2.246461 3.576326 1.096092 4.982803 5.096538 5.022595 6.466190 4.617412 5.725114 5.075990 5.803195 4.536686 4.983179 6.024200 5.764358 6.408297 5.676104 6.044551 6.396111 2.552241 4.392662 3.767761 0.000000 4.347570 2.212758 5.486950 5.239362 3.483861 2.240390 2.826945 1.097160 4.769451 5.245145 3.432797 6.044180 3.192704 3.940468 5.700702 5.788167 3.663306 3.458124 4.172174 6.588508 6.658218 3.943511 5.205034 7.025747 3.160655 3.785432 2.493293 1.862024 0.000000 3.712561 4.159696 4.372531 4.240543 2.087683 2.827515 2.413744 4.220445 1.109400 2.140067 4.992653 2.146298 5.519295 5.832906 2.560016 3.453017 5.297651 6.762168 7.022775 3.973503 4.594140 7.421316 6.299545 4.807489 2.427896 2.263117 3.483480 4.763754 4.783411 0.000000 2.843741 6.576008 2.494604 3.241200 2.937489 5.204494 4.116390 6.300956 2.207649 2.855127 4.716671 1.102359 5.432474 5.593326 4.097319 2.972124 5.182807 6.831294 6.960573 5.105542 4.250028 7.487551 5.472668 5.170990 5.202087 4.112782 4.695669 6.968500 6.398842 3.083723 0.000000 3.066910 5.762117 3.602742 2.788245 2.835993 4.600605 3.378000 5.898914 2.204948 3.524410 4.850580 1.104288 5.829734 5.408382 4.501873 4.227082 5.923220 7.124411 6.795135 5.781643 5.565406 7.540701 6.566648 6.231804 4.648572 2.927764 3.984313 6.697485 6.092779 2.494393 1.789648 0.000000 4.183068 6.522509 4.178949 4.389997 3.520934 5.186613 4.357834 6.513141 2.174864 2.787077 5.987044 1.103959 6.678448 6.814295 3.502832 3.495986 6.362451 8.062242 8.175150 4.599791 4.590015 8.719115 6.869524 5.059874 4.870928 4.045184 5.209182 7.087669 6.889223 2.454587 1.786562 1.795479 0.000000 2.819139 5.442944 4.110714 2.339853 4.069214 5.087608 3.873147 5.298166 5.335100 6.462210 2.166907 5.472613 3.471274 1.095652 7.622754 6.668769 4.776438 3.914107 2.198591 8.774765 7.954402 3.447258 5.509855 8.923583 6.034525 4.208355 2.979306 6.325871 4.598951 5.773678 5.392482 4.975582 6.551463 0.000000 5.514365 5.066762 5.770931 6.373457 3.761037 3.813544 4.199736 4.878111 2.736490 2.180573 6.583075 3.812699 6.688412 7.633286 1.098393 3.439834 6.010380 7.880339 8.687434 2.176488 3.914462 8.789431 6.932371 3.439372 2.877288 4.295826 5.274437 4.916755 5.681332 2.280734 4.539912 4.518727 3.624698 7.778302 0.000000 3.239092 6.617392 2.241315 4.568601 3.072195 5.153479 4.564180 5.795565 2.783086 2.178078 4.437636 3.099522 4.450752 5.730322 3.436223 1.096651 3.549044 5.832328 6.845522 3.925976 2.181899 6.881217 3.574311 3.449510 5.110459 5.111756 5.097413 6.171636 5.822408 3.836287 2.543329 4.017922 3.616450 6.010316 4.345031 0.000000 4.308587 5.438591 4.363921 5.838381 4.104551 4.629320 4.743900 4.004637 5.154329 4.872620 3.420261 6.273232 2.144999 4.607432 5.591690 4.490968 1.107013 2.669793 4.859489 5.943171 4.914440 4.058994 2.182170 5.635867 5.101479 5.835891 4.640641 4.095244 3.490811 5.787230 6.089756 6.758687 7.105206 5.547209 6.198666 4.306986 0.000000 2.886508 5.058618 2.844750 4.506382 2.599128 3.881046 3.634346 3.868027 3.503533 3.306929 2.789947 4.524629 2.170867 4.181992 4.287550 2.953126 1.102607 3.418360 4.935129 4.866235 3.735498 4.622324 2.184130 4.634132 4.244813 4.624077 3.779113 4.219808 3.588411 4.285646 4.321888 5.072884 5.358237 4.869769 4.946948 2.682346 1.776295 0.000000 5.080699 6.056450 5.461365 6.232683 5.447308 5.735258 5.670532 4.816831 6.816126 6.937979 3.391723 7.766418 2.167727 3.915940 7.774422 6.646260 2.713279 1.096725 3.442817 8.296916 7.244344 2.175326 3.357998 8.053707 6.535175 6.719236 5.081290 5.104873 3.856889 7.391762 7.550998 7.967421 8.752186 5.010814 8.244313 6.232566 2.443019 3.710340 0.000000 4.958362 6.222916 6.060359 4.862995 5.963852 6.321740 5.567064 5.931002 7.417298 8.351569 3.418188 7.833030 3.979982 2.174821 9.403822 8.464929 5.499312 3.446868 1.094476 10.433210 9.590016 2.186462 6.216826 10.519807 7.395747 6.099564 4.493317 6.808700 4.952025 7.799808 7.744280 7.426000 8.922671 2.539053 9.565711 7.840058 5.932023 6.013559 4.350672 0.000000 7.209092 6.977201 7.017678 8.349114 5.644730 5.778467 6.349322 6.425820 4.722908 3.452259 8.125260 5.683884 7.867168 9.363417 2.179317 3.925254 6.779906 8.996302 10.310557 1.095932 3.439778 10.137384 7.394412 2.180017 4.869890 6.661979 7.334191 6.110546 7.178141 4.641635 6.083648 6.610701 5.373654 9.687773 2.502592 5.021890 6.746243 5.812146 9.094602 11.292829 0.000000 5.661236 8.177050 4.575572 7.067956 5.210897 6.740988 6.597754 7.151379 4.746921 3.444352 6.511954 5.227425 6.082926 7.892510 3.912156 2.173162 4.738473 7.274044 8.818841 3.437785 1.096072 8.540780 4.403570 2.179914 6.447862 7.216285 7.210636 7.163416 7.294862 5.571153 4.775841 6.275798 5.361700 8.337704 5.010525 2.507286 5.066164 4.062639 7.324973 9.878323 4.346966 0.000000 5.774945 6.487089 6.554229 6.343769 6.471653 6.575609 6.275737 5.703584 7.981168 8.516402 3.870455 8.731741 3.465714 3.432552 9.440703 8.430633 4.718298 2.173418 2.178356 10.208530 9.276676 1.095488 5.369335 10.134178 7.586058 7.124203 5.342467 6.254409 4.606618 8.436432 8.581705 8.618336 9.803252 4.360761 9.735496 7.902388 4.744580 5.558617 2.498704 2.520157 11.015834 9.440233 0.000000 3.466459 7.316908 2.499826 4.860934 4.378041 6.200939 5.554295 6.199265 5.121183 4.960216 3.335363 5.503600 2.834904 4.505946 6.166420 4.032320 2.193112 3.809902 5.162892 6.573648 4.624073 4.867382 1.102974 5.906580 6.643514 6.398945 5.455899 6.632492 5.670348 6.135753 4.806710 6.002438 6.359347 5.147599 6.991740 3.177345 3.097735 2.521203 4.074740 6.168972 7.614028 4.378006 5.731400 0.000000 4.691155 7.483260 3.833992 6.258684 4.963261 6.363396 6.126356 6.161215 5.567196 4.958011 4.449401 6.270075 3.499305 5.736302 5.864883 3.916988 2.190904 4.286059 6.225478 5.929452 4.005509 5.602935 1.105211 5.095562 6.636614 7.077010 6.183453 6.296645 5.762574 6.493637 5.709429 6.959125 6.981477 6.514695 6.776037 3.455666 2.498102 2.518045 4.130882 7.290954 6.868128 3.630509 6.333936 1.789744 0.000000 4.722612 7.603450 4.156223 6.115327 5.431509 6.718956 6.354064 6.305999 6.395272 6.154930 3.868589 7.037036 2.805747 4.883939 7.178317 5.303188 2.210959 3.130087 5.061607 7.454070 5.664408 4.303700 1.105393 6.769626 7.251831 7.340505 6.093489 6.579282 5.621577 7.295328 6.464833 7.500775 7.916572 5.775541 7.968713 4.664035 2.557855 3.111606 2.942047 6.057684 8.398030 5.365533 4.909407 1.796360 1.790668 0.000000 7.273594 8.331861 6.568454 8.632972 6.202590 6.997085 7.307154 7.421048 5.470435 3.940945 8.103459 6.229983 7.622791 9.477834 3.441947 3.447523 6.259203 8.742043 10.373179 2.180486 2.183692 10.036287 6.353461 1.095897 6.361763 7.832500 8.125433 7.141191 7.880593 5.880020 6.181241 7.302359 6.065298 9.926049 4.345550 4.354702 6.258286 5.463301 8.695738 11.434005 2.514331 2.514140 10.891911 6.568787 5.549867 7.293062 0.000000 C19H23NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27319999999975 AuxInfo=1/0/N:23,12,17,24,20,21,22,19,18,15,16,14,7,8,9,13,10,6,11,5,3,4,2,1/E:(5,6)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1,22.1/rA:47SOO1O1NCCCCC3C3CC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s1;s9;s11;s11;s10;s10;s13;s13;s14;s15;s16;s18s19;s17;s20s21;s6;s7;s7;s8;s8;s9;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3092043 0.1670651 0.1565544 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94967 LenC2= 16846 LenP2D= 51942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.44D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1413.94638572611 -1413.42913460679 0.517251119320 -1413.64596490399 -0.216830297198 -1413.75899241003 -0.113027506045 -1414.50236871773 -0.743376307701 -1414.46893736595 0.033431351789 -1414.59778751448 -0.128850148531 -1414.66633577970 -0.068548265222 -1414.66763294429 -0.001297164592 -1414.66833376457 -0.000700820285 -1414.66843353995 -0.000099775372 -1414.66843783367 -0.000004293719 -1414.66855061347 -0.000112779806 -1414.66855593331 -0.000005319839 -1414.66855235333 0.000003579985 -1414.66855633685 -0.000003983525 -1414.66855651010 -0.000000173246 -1414.66855651834 -0.000000008240 -1414.66855651974 -0.000000001405 -1414.66855652017 -0.000000000430 -1414.66855652016 0.000000000015 -1414.66855652 21 1.408477462119e+03 -7.968614735638e+03 2.817451400322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 4.96D+02 7.17D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 2.14D+02 2.45D+00. 141 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 5.59D-01 9.32D-02. 141 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 2.04D-04 9.71D-04. 96 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 3.94D-08 2.07D-05. 7 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 4.13D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.75D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 670 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.584 9.338 216.843 12.755 17.498 215.622 506.467 39.200 464.590 62.381 42.888 455.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9289.800S Mon Oct 9 14:21:41 2017 -88.29788 -18.78239 -18.76798 -18.76610 -14.04648 -9.96885 -9.96581 -9.95845 -9.95622 -9.95115 -9.95059 -9.93641 -9.93419 -9.93245 -9.93122 -9.91788 -9.91094 -9.91032 -9.90908 -9.90745 -9.90714 -9.90045 -9.89083 -9.88454 -7.88865 -5.90849 -5.90703 -5.90570 -0.97373 -0.96946 -0.87932 -0.85099 -0.81264 -0.77962 -0.73250 -0.72402 -0.71435 -0.67737 -0.67552 -0.66872 -0.65645 -0.62637 -0.60842 -0.58611 -0.57857 -0.56053 -0.54995 -0.54547 -0.53821 -0.51385 -0.48534 -0.47427 -0.46134 -0.45143 -0.44504 -0.44425 -0.42901 -0.42090 -0.41899 -0.41247 -0.40239 -0.39983 -0.39596 -0.38782 -0.38096 -0.37461 -0.37197 -0.36942 -0.36059 -0.35272 -0.34968 -0.34740 -0.33902 -0.33580 -0.32878 -0.32565 -0.31955 -0.30980 -0.30108 -0.30060 -0.29886 -0.28369 -0.26472 -0.25823 -0.24822 -0.24580 -0.24165 -0.23863 -0.22890 -0.22631 -0.22385 -0.21063 -0.10237 -0.08041 -0.06473 -0.04236 -0.04072 -0.02719 -0.00940 0.00809 0.01888 0.03352 0.06200 0.06871 0.07752 0.08349 0.09222 0.09710 0.09962 0.10387 0.10918 0.11292 0.11734 0.11764 0.12102 0.12824 0.12884 0.13254 0.13654 0.14375 0.15091 0.15165 0.16388 0.16488 0.16674 0.17407 0.17643 0.17832 0.18232 0.19275 0.19509 0.20328 0.20706 0.21767 0.22174 0.22335 0.22715 0.23225 0.23777 0.24597 0.25034 0.26106 0.26461 0.27130 0.27191 0.27714 0.28608 0.28905 0.29240 0.29617 0.30416 0.31196 0.31306 0.32274 0.32952 0.33109 0.33702 0.34221 0.34566 0.35022 0.35732 0.35991 0.36034 0.36752 0.37606 0.37990 0.38496 0.38785 0.39108 0.39608 0.40292 0.40641 0.41207 0.41683 0.41934 0.42446 0.43378 0.43950 0.44931 0.45559 0.45599 0.46852 0.47385 0.47940 0.48322 0.48469 0.50051 0.51432 0.53004 0.53394 0.54935 0.56023 0.56605 0.57507 0.58601 0.58849 0.59973 0.61160 0.61660 0.63067 0.63977 0.64658 0.65219 0.65401 0.67624 0.69758 0.70837 0.71607 0.72070 0.73692 0.74544 0.76062 0.78728 0.80343 0.80975 0.82072 0.83349 0.84055 0.85637 0.88163 0.89871 0.90302 0.90893 0.91655 0.92668 0.93674 0.95455 0.96464 0.97362 0.98444 0.99457 1.00226 1.00656 1.02596 1.03660 1.06142 1.07130 1.08360 1.10349 1.10874 1.12018 1.12622 1.12997 1.14095 1.14534 1.16400 1.17693 1.19281 1.19923 1.20554 1.22452 1.24616 1.26079 1.28439 1.29630 1.32572 1.33440 1.36634 1.37454 1.42787 1.43996 1.46249 1.49614 1.59105 1.62557 1.63751 5.10910 5.16405 5.24809 7.43802 22.28540 22.31278 22.39916 22.51822 22.53190 22.55393 22.55638 22.56520 22.59883 22.61112 22.62362 22.64766 22.65846 22.67063 22.67228 22.68109 22.69541 22.76393 22.78553 31.47859 41.43962 41.45864 41.48371 191.68762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.896605 -0.295466 -0.538195 -0.520936 -0.331101 0.035581 -0.434299 -0.361652 -0.278637 0.590570 -0.249726 -0.696695 0.521044 -0.250120 -0.471606 -0.401302 -0.553112 -0.381273 -0.236427 -0.225986 -0.249307 -0.223219 -0.683747 -0.240951 0.234235 0.251794 0.246080 0.223506 0.227643 0.229041 0.262188 0.243044 0.229110 0.310913 0.221730 0.303144 0.205640 0.282973 0.247476 0.245121 0.226636 0.229314 0.236639 0.264700 0.219335 0.210644 0.229053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N C C C C C C C C C C C C C C C C C C C 0.896605 -0.295466 -0.538195 -0.520936 -0.331101 0.269816 0.063575 0.089497 -0.049597 0.590570 -0.249726 0.037648 0.521044 0.060792 -0.249876 -0.098158 -0.064499 -0.133798 0.008694 0.000650 -0.019994 0.013420 0.010933 -0.011898 0.00000 9.51945701e-02 -6.56347806e-02 -1.67181168e+00 2.93584002e+02 9.33812381e+00 2.16843478e+02 1.27551258e+01 1.74981196e+01 2.15622049e+02 -10.9021 -0.0016 -0.0015 -0.0015 8.1686 11.1490 17.7466 30.3518 35.4994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6014 30.0613 35.3745 39.6087 47.7983 63.8501 84.7827 87.6100 109.4792 119.7443 130.0230 148.7409 166.9166 176.3147 188.9749 199.7366 216.7423 224.6848 241.5110 255.0474 268.1240 272.6122 286.0924 322.3148 331.1778 375.3803 401.5010 405.6542 414.2157 426.6660 431.4665 475.2913 499.6561 530.8335 547.9529 554.5614 566.9746 616.0279 622.2727 643.7689 710.9366 735.2226 737.5649 754.5534 769.8283 777.2052 778.7956 793.2259 796.2585 800.2087 812.9050 863.1644 890.6642 898.6024 920.1424 931.8936 945.0721 969.5878 973.2557 973.9341 985.2458 989.8805 991.1599 1002.8542 1009.3343 1019.1313 1027.3037 1027.8625 1030.9046 1057.3126 1063.1665 1072.0770 1077.8194 1092.0958 1111.8220 1121.4057 1137.0568 1148.0859 1172.1192 1174.2784 1194.1292 1206.5607 1211.2149 1234.4682 1235.8259 1257.1933 1287.6984 1291.1446 1308.1361 1326.4884 1337.5011 1355.5236 1376.6320 1385.7775 1386.0245 1394.0188 1398.2557 1425.1768 1443.0428 1458.4805 1463.8227 1464.8634 1469.9208 1480.4531 1486.0993 1487.5760 1488.0999 1500.3023 1566.5627 1592.3184 1604.8187 1612.0712 2967.1088 2970.6844 2982.7200 2994.9100 2996.4036 3061.8456 3065.4910 3070.9836 3082.1583 3093.1244 3100.9805 3101.1160 3103.9443 3107.8126 3119.8184 3126.2494 3130.5715 3141.2258 3142.4075 3150.2808 3160.6269 3170.8285 3180.3105 5.1300 4.5246 4.6150 4.9010 3.8552 3.6726 4.7152 4.2313 3.1223 3.7823 5.4868 4.1805 4.5287 3.9064 7.7730 3.4822 1.7607 2.6916 2.0960 5.6075 2.7056 1.6113 4.1649 3.8172 3.6856 5.2160 3.3531 2.8778 4.4348 2.8153 4.1785 4.1591 4.7159 4.4290 4.0924 4.3752 3.6439 6.1015 4.5761 6.6848 1.7381 4.2140 7.4164 2.5274 2.3026 2.1077 1.5723 3.5853 1.2307 10.2504 3.1021 1.2512 1.3559 1.4153 5.0547 1.4987 2.1378 2.5989 2.3837 1.4120 1.3919 5.8822 5.1677 1.3416 1.3349 1.9611 1.7379 2.0664 1.8946 1.7656 1.8880 1.9265 1.9621 1.5187 1.8030 1.3923 1.4772 1.8511 1.0570 1.0643 1.1263 2.1134 1.9995 1.4058 1.3725 1.3080 1.3601 1.6246 1.4214 1.2576 1.2912 1.3728 5.5759 1.5138 2.0892 1.3176 1.8014 2.2170 2.0745 2.1757 1.0936 1.0688 1.0855 1.5805 1.1922 1.2789 1.0674 1.0982 5.8020 5.9453 7.0056 5.9015 1.0690 1.0806 1.0352 1.0354 1.0647 1.0947 1.0979 1.0531 1.0986 1.1006 1.0987 1.0943 1.0886 1.1001 1.0875 1.0877 1.0908 1.0887 1.0954 1.0940 1.1012 1.1002 1.1193 0.0009 0.0024 0.0034 0.0045 0.0052 0.0088 0.0200 0.0191 0.0220 0.0320 0.0547 0.0545 0.0743 0.0715 0.1635 0.0818 0.0487 0.0801 0.0720 0.2149 0.1146 0.0706 0.2008 0.2336 0.2382 0.4330 0.3185 0.2790 0.4483 0.3020 0.4583 0.5536 0.6937 0.7353 0.7240 0.7928 0.6902 1.3642 1.0440 1.6323 0.5176 1.3421 2.3771 0.8478 0.8040 0.7501 0.5619 1.3291 0.4597 3.8672 1.2078 0.5492 0.6337 0.6733 2.5215 0.7668 1.1250 1.4395 1.3303 0.7891 0.7961 3.3959 2.9911 0.7950 0.8013 1.2001 1.0806 1.2863 1.1863 1.1629 1.2573 1.3046 1.3429 1.0672 1.3131 1.0316 1.1252 1.4376 0.8556 0.8647 0.9462 1.8127 1.7283 1.2622 1.2350 1.2181 1.3287 1.5957 1.4331 1.3037 1.3609 1.4862 6.2259 1.7128 2.3646 1.5086 2.0751 2.6531 2.5452 2.7267 1.3807 1.3513 1.3819 2.0409 1.5513 1.6674 1.3926 1.4564 8.3893 8.8814 10.6303 9.0360 5.5451 5.6184 5.4262 5.4719 5.6322 6.0466 6.0788 5.8516 6.1489 6.2039 6.2248 6.2004 6.1793 6.2602 6.2362 6.2633 6.2987 6.3291 6.3733 6.3969 6.4815 6.5175 6.6699 0.3377 0.5932 0.1540 0.1376 0.2214 3.5351 3.1291 1.3202 2.1853 1.4367 2.8149 0.5841 3.5857 1.1831 3.7563 1.3212 3.0568 4.3728 5.1881 3.2064 3.7502 1.2297 0.4759 0.6437 2.4818 19.7985 0.7459 0.6693 21.1435 12.2440 25.3467 16.2500 27.9191 27.4238 46.0023 26.4953 11.3004 0.5902 3.4917 6.2609 57.8216 1.0810 10.9149 30.0871 14.9492 22.2167 68.4609 30.9649 20.0683 81.4265 18.8319 1.4263 1.1415 15.9936 79.6885 7.8841 1.8805 2.3189 11.1867 5.8047 0.4720 0.2493 1.5633 0.0602 3.1839 6.5174 8.9323 10.3666 9.4413 3.2278 8.5860 12.9191 56.4553 3.2589 9.8464 6.7832 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